Information card for entry 7024785

Structure parameters

• Formula: C68 H54 Fe N7 P3 Ru
• Calculated formula: C68 H54 Fe N7 P3 Ru
• SMILES: [Ru]12345(C(=C(C#N)c6n1n[n]([Fe]1789%10([P](c%11ccccc%11)(c%11ccccc%11)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)n6)C(=C(C#N)C#N)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
• Authors of publication: Bruce, Michael I.; Fox, Mark A.; Low, Paul J.; Skelton, Brian W.; Zaitseva, Natasha N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3759 - 3770
• a: 11.8912 ± 0.0003 Å
• b: 32.4015 ± 0.001 Å
• c: 15.3484 ± 0.0004 Å
• α: 90°
• β: 99.774 ± 0.003°
• γ: 90°
• Cell volume: 5827.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2329
• Weighted residual factors for all reflections included in the refinement: 0.2783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No